4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine

• ChemBase编号: 681912
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCC(CCn2c(ncc2)C)CC1)C
• Canonical SMILES: Cc1cc(N2CCC(CC2)CCn2ccnc2C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C20H28N6/c1-14-13-19(26-20(22-14)15(2)16(3)23-26)25-10-6-18(7-11-25)5-9-24-12-8-21-17(24)4/h8,12-13,18H,5-7,9-11H2,1-4H3
• InChIKey: HEVBRHRHJGXTBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine
• IUPAC传统名: 4-[2-(2-methylimidazol-1-yl)ethyl]-1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine
• 别名: 2,3,5-trimethyl-7-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4786025
• LogD (pH = 7.4): 2.2467573
• Log P: 2.4918382
• 摩尔折射率: 114.9889 cm^3
• 极化性: 39.060585 Å^3
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.96
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 4